end molecule 0 1 Chapter 10 Molecular Properties and Analysis 575 H 0 0 00 H 0

End molecule 0 1 chapter 10 molecular properties and

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$end $molecule 0 1
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Chapter 10: Molecular Properties and Analysis 575 H 0. 0. 0.0 H 0. 0. 1.5000 $end $rem JOBTYPE SP SCF_GUESS CORE METHOD B3LYP BASIS G3LARGE purcar 222 THRESH 14 MAX_SCF_CYCLES 80 PRINT_INPUT TRUE SCF_FINAL_PRINT 1 INCDFT FALSE XC_GRID 000128000302 SYM_IGNORE TRUE SYMMETRY FALSE SCF_CONVERGENCE 9 $end @@@ $comment Now one RI-B05 extra-iteration after B3LYP to generate the odd-electron atomic population and the correlated bond order. $end $molecule READ $end $rem JOBTYPE SP SCF_GUESS READ EXCHANGE BM05 purcar 22222 BASIS G3LARGE AUX_BASIS riB05-cc-pvtz THRESH 14 PRINT_INPUT TRUE INCDFT FALSE XC_GRID 000128000302 SYM_IGNORE TRUE SYMMETRY FALSE MAX_SCF_CYCLES 0 SCF_CONVERGENCE 9 dft_cutoffs 0 1415 1 $end @@@ $comment Finally, a fully SCF run RI-B05 using the previous output as a guess. The following input lines are obligatory here: purcar 22222
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Chapter 10: Molecular Properties and Analysis 576 AUX_BASIS riB05-cc-pvtz dft_cutoffs 0 1415 1 $end $molecule READ $end $rem JOBTYPE SP SCF_GUESS READ EXCHANGE BM05 purcar 22222 BASIS G3LARGE AUX_BASIS riB05-cc-pvtz THRESH 14 PRINT_INPUT TRUE INCDFT FALSE IPRINT 3 XC_GRID 000128000302 SYM_IGNORE TRUE SCF_FINAL_PRINT 1 SYMMETRY FALSE MAX_SCF_CYCLES 80 SCF_CONVERGENCE 8 dft_cutoffs 0 1415 1 $end Once the atomic population of odd electrons is obtained, a calculation of the corresponding correlated bond order of Mayer’s type follows in the code, using certain exact relationships between F r A , F r B , and the correlated bond order of Mayer type B AB . Both new properties are printed at the end of the output, right after the multipoles section. It is useful to compare the correlated bond order with Mayer’s SCF bond order. To print the latter, use SCF_FINAL_PRINT = 1. 10.20 Quantum Transport Properties via the Landauer Approxima- tion Quantum transport at the molecule level involves bridging two electrodes with a molecule or molecular sys- tem, and calculating the properties of the resulting molecular electronic device, including current-voltage curves, the effect of the electrodes on the molecular states, etc. For a general introduction to the field, the following references are useful [143, 144]. The quantum transport code in Q-C HEM is developed by Prof. Barry Dunietz (Kent State) and his group. This package is invoked by the $rem variable TRANS_ENABLE .
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Chapter 10: Molecular Properties and Analysis 577 TRANS_ENABLE Decide whether or not to enable the molecular transport code. TYPE: INTEGER DEFAULT: 0 Do not perform transport calculations. OPTIONS: 1 Perform transport calculations in the Landauer approximation. - 1 Print matrices for subsequent calls for tranchem.exe as a stand-alone post-processing utility, or for generating bulk model files. RECOMMENDATION: Use as required. Output is provided in the Q-C HEM output file and in the following additional files: transmission.txt (transmission function in the requested energy window) TDOS.txt current.txt (I-V plot if set) FAmat.dat (Hamiltonian matrix for follow up calculations and analysis) Smat.dat (Hamiltonian matrix for follow up calculations and analysis) T-Chem requires two parameter files: Trans-model.para
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  • Fall '08
  • Staff
  • Quantum Chemistry, The Land, Computational chemistry, density functional theory, Job control, TDDFT, Q-C HEM

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